openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Al_PBE13.vps

***************************************************
                    Input file
***************************************************

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Al_PBE13S
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Al_PBE13       # default=null

#
# Calculation type
#

eq.type              dirac           # sch|sdirac|dirac 
calc.type             VPS            # ALL|VPS|PAO
xc.type               GGA            # LDA|GGA

#
# Atom
#

AtomSpecies             13
max.occupied.N           3
total.electron        13.0
valence.electron       3.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  1.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.5           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # default=4000
grid.num.output        500           # default=2000

#
# SCF
#

scf.maxIter             60           # default=40            
scf.Mixing.Type       Simple         # Simple|GR-Pulay 
scf.Init.Mixing.Weight 0.10          # default=0.300 
scf.Min.Mixing.Weight  0.001         # default=0.001 
scf.Max.Mixing.Weight  0.700         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-13        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type               MBK           # BHS|TM        
number.vps              4
<pseudo.NandL
 0  3  0  2.20  0.0  
 1  3  1  2.10  0.0
 2  3  2  1.40  0.0
 3  4  1  1.92 -0.11
pseudo.NandL> 
Blochl.projector.num    4            # default=1 which means KB-form
local.type            polynomial     # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.50          # default=smallest_cutoff_vps
local.origin.ratio     2.50          # default=3.0
log.deri.RadF.calc       on          # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             70          # default=50
<log.deri.R
 0  2.8 2.8
 1  3.5 3.5 
 2  2.8 2.8 
log.deri.R>
ghost.check             off          # ON|OFF
 
#
# Core electron density for partial core correction
#   pcc.ratio=rho_core/rho_V,
#   pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc         on           # ON|OFF
pcc.ratio              0.4           # default=1.0     
pcc.ratio.origin       3.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      8.0           # default=5.0 (Bohr)
height.of.wall    20000.0            # default=4000.0 (Hartree)
rising.edge           0.2            # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE       -3.000           # default=-3.000 (Hartree)
search.UpperE       50.000           # default=20.000 (Hartree)
num.of.partition     2200            # default=300
matching.point.ratio  0.67           # default=0.67














*****************************************************
    SCF history in all electron calculations      
*****************************************************


*****************************************************
 Eigenvalues (Hartree) in the all electron calculation
*****************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0       -55.5002565816293      -55.5002565816293
 n=  2  l=  0        -3.9719343850086       -3.9719343850086
 n=  2  l=  1        -2.5522961468788       -2.5685013124692
 n=  3  l=  0        -0.2847597052586       -0.2847597052586
 n=  3  l=  1        -0.0994407969579       -0.1000401459830


*****************************************************
 Energies (Hartree) in the all electron calculation 
*****************************************************

 Eeigen =     -134.9760341933075
 Ekin   =      243.1343722299628
 EHart  =      113.0143229170990
 Exc    =      -18.4183086712488
 Eec    =     -580.4084927082442
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -242.6781062324312


***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    3.2754069755    3.2754069755
<VPS> L=0, dif of log deris for semi local    =   50.8278092154   50.8278092154
<VPS> L=1, dif of log deris for all electrons =  563.7074557596  566.5575268580
<VPS> L=1, dif of log deris for semi local    = 1569.7585307331 1377.1743568992
<VPS> L=2, dif of log deris for all electrons =    1.4874034020    1.3145101092
<VPS> L=2, dif of log deris for semi local    =   41.5281863562   47.6199042412

<project.energies
10
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 1    1.00000000000000e+00   1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2    1.00000000000000e+00   1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -5.00212347107411e+00   2.46614543859657e+00 2.46614543859657e+00  4.95807423324230e+00 4.95807423324230e+00  6.88102895083711e+00 6.88102895083711e+00  1.09979740643289e+01 1.09979740643289e+01  8.78912126850304e-03 8.86133912461531e-03  6.17754772404466e-04 6.26260491247244e-04  -2.70966438722538e-06 -2.71072632359166e-06  7.49425204331311e-06 7.48803486168029e-06  -4.43913363383991e-07 -4.87532353231673e-07  1.22873397033229e-05 1.23018195079468e-05
-7.97695591182365e+00 3.43282816780958e-04  -5.00212347107411e+00   2.46614544406125e+00 2.46614544406125e+00  4.95807424451123e+00 4.95807424451123e+00  6.88102896726462e+00 6.88102896726462e+00  1.09979740925952e+01 1.09979740925952e+01  8.99400734857804e-03 9.06790872860538e-03  6.32155778318189e-04 6.40859777441364e-04  -2.83747041050399e-06 -2.83858243493349e-06  7.84773144622037e-06 7.84122102040419e-06  -4.64851306948926e-07 -5.10527662143068e-07  1.28668934010997e-05 1.28820561707997e-05
-7.95391182364729e+00 3.51285307200643e-04  -5.00212347107411e+00   2.46614544978629e+00 2.46614544978629e+00  4.95807425632719e+00 4.95807425632719e+00  6.88102898451712e+00 6.88102898451712e+00  1.09979741223482e+01 1.09979741223482e+01  9.20366945614308e-03 9.27929360625741e-03  6.46892504104047e-04 6.55799405598792e-04  -2.97130462575739e-06 -2.97246910073936e-06  8.21788331601242e-06 8.21106581464205e-06  -4.86776824727859e-07 -5.34607584459791e-07  1.34737827502360e-05 1.34896606982365e-05
-7.93086773547094e+00 3.59474348912110e-04  -5.00212347107411e+00   2.46614545578391e+00 2.46614545578391e+00  4.95807426871567e+00 4.95807426871567e+00  6.88102900263261e+00 6.88102900263261e+00  1.09979741536549e+01 1.09979741536549e+01  9.41821891355446e-03 9.49560599485268e-03  6.61972776563158e-04 6.71087310258521e-04  -3.11145136299053e-06 -3.11267076244502e-06  8.60549403815396e-06 8.59835497747809e-06  -5.09736497342522e-07 -5.59823277823217e-07  1.41092970835273e-05 1.41259239424446e-05
-7.90782364729459e+00 3.67854290734620e-04  -5.00212347107411e+00   2.46614546206708e+00 2.46614546206708e+00  4.95807428170430e+00 4.95807428170430e+00  6.88102902165375e+00 6.88102902165375e+00  1.09979741865947e+01 1.09979741865947e+01  9.63776963722129e-03 9.71696074705601e-03  6.77404604996356e-04 6.86731610970041e-04  -3.25820836311157e-06 -3.25948527764520e-06  9.01138708930158e-06 9.00391130241774e-06  -5.33779102465766e-07 -5.86228312808637e-07  1.47747865473082e-05 1.47921976408144e-05
-7.88477955911824e+00 3.76429582865604e-04  -5.00212347107411e+00   2.46614546864923e+00 2.46614546864923e+00  4.95807429532125e+00 4.95807429532125e+00  6.88102904162282e+00 6.88102904162282e+00  1.09979742212432e+01 1.09979742212432e+01  9.86243819800161e-03 9.94347539180919e-03  6.93196185461889e-04 7.02740616609381e-04  -3.41188741047929e-06 -3.41322455288897e-06  9.43642478677319e-06 9.42859639140577e-06  -5.58955718451498e-07 -6.13878786737735e-07  1.54716649698357e-05 1.54898972877043e-05
-7.86173547094188e+00 3.85204779243959e-04  -5.00212347107411e+00   2.46614547554442e+00 2.46614547554442e+00  4.95807430959580e+00 4.95807430959580e+00  6.88102906258338e+00 6.88102906258338e+00  1.09979742576776e+01 1.09979742576776e+01  1.00923438830010e-02 1.01752701966387e-02  7.09355905132026e-04 7.19122829795811e-04  -3.57281499528498e-06 -3.57421520632126e-06  9.88151012052966e-06 9.87331248528813e-06  -5.85319832849225e-07 -6.42833442855837e-07  1.62014128649460e-05 1.62205051416359e-05
-7.83869138276553e+00 3.94184539968434e-04  -5.00212347107411e+00   2.46614548276734e+00 2.46614548276734e+00  4.95807432455859e+00 4.95807432455859e+00  6.88102908458103e+00 6.88102908458103e+00  1.09979742959786e+01 1.09979742959786e+01  1.03276087588060e-02 1.04124682314101e-02  7.25892346752200e-04 7.35886951412046e-04  -3.74133300717679e-06 -3.74279926157891e-06  1.03475886715651e-05 1.03390043806107e-05  -6.12927456037238e-07 -6.73153795130706e-07  1.69655805773846e-05 1.69855733743310e-05
-7.81564729458918e+00 4.03373633772387e-04  -5.00212347107411e+00   2.46614549033339e+00 2.46614549033339e+00  4.95807434024176e+00 4.95807434024176e+00  6.88102910766357e+00 6.88102910766357e+00  1.09979743362307e+01 1.09979743362307e+01  1.05683577361856e-02 1.06551954335623e-02  7.42814293203828e-04 7.53041885229716e-04  -3.91779946159969e-06 -3.91933487441546e-06  1.08356506207810e-05 1.08266614368268e-05  -6.41837240215730e-07 -7.04904258937966e-07  1.77657915764924e-05 1.77867273682792e-05
-7.79260320641283e+00 4.12776940556241e-04  -5.00212347107411e+00   2.46614549825871e+00 2.46614549825871e+00  4.95807435667896e+00 4.95807435667896e+00  6.88102913188114e+00 6.88102913188114e+00  1.09979743785230e+01 1.09979743785230e+01  1.08147186362941e-02 1.09035806748564e-02  7.60130732174202e-04 7.70596742643437e-04  -4.10258926039453e-06 -4.10419709359814e-06  1.13467328526121e-05 1.13373196781783e-05  -6.72110604012437e-07 -7.38152287910611e-07  1.86037459052430e-05 1.86256691698397e-05
-7.76955911823647e+00 4.22399453978973e-04  -5.00212347107411e+00   2.46614550656019e+00 2.46614550656019e+00  4.95807437390543e+00 4.95807437390543e+00  6.88102915728622e+00 6.88102915728622e+00  1.09979744229483e+01 1.09979744229483e+01  1.10668222584103e-02 1.11577558296726e-02  7.77850860935074e-04 7.88560847514891e-04  -4.29609498827177e-06 -4.29777865769383e-06  1.18819211578731e-05 1.18720639947142e-05  -7.03811862965477e-07 -7.72968517243047e-07  1.94812237919604e-05 1.95041811052150e-05
-7.74651503006012e+00 4.32246284110013e-04  -5.00212347107411e+00   2.46614551525552e+00 2.46614551525552e+00  4.95807439195808e+00 4.95807439195808e+00  6.88102918393381e+00 6.88102918393381e+00  1.09979744696040e+01 1.09979744696040e+01  1.13248024492482e-02 1.14178558448922e-02  7.95984091233315e-04 8.06943741130726e-04  -4.49872774685203e-06 -4.50049082943647e-06  1.24423525405049e-05 1.24320304471238e-05  -7.37008366160624e-07 -8.09426913754401e-07  2.04000894323868e-05 2.04241295669757e-05
-7.72347094188377e+00 4.42322660142962e-04  -5.00212347107411e+00   2.46614552436321e+00 2.46614552436321e+00  4.95807441087554e+00 4.95807441087554e+00  6.88102921188140e+00 6.88102921188140e+00  1.09979745185922e+01 1.09979745185922e+01  1.15887961738749e-02 1.16840188114009e-02  8.14540054295757e-04 8.25755187275884e-04  -4.71091802804539e-06 -4.71276426944856e-06  1.30292176331227e-05 1.30184086802805e-05  -7.71770639313137e-07 -8.47604933029640e-07  2.13622949501373e-05 2.13874689791822e-05
-7.70042685370742e+00 4.52633933172576e-04  -5.00212347107411e+00   2.46614553390267e+00 2.46614553390267e+00  4.95807443069832e+00 4.95807443069832e+00  6.88102924118944e+00 6.88102924118944e+00  1.09979745700199e+01 1.09979745700199e+01  1.18589435882736e-02 1.19563860372488e-02  8.33528605951143e-04 8.45005177426042e-04  -4.93311662862473e-06 -4.93504995117305e-06  1.36437632264963e-05 1.36324444506238e-05  -8.08172534598292e-07 -8.87583683972482e-07  2.23698845439550e-05 2.23962459495272e-05
-7.67738276553106e+00 4.63185579036485e-04  -5.00212347107411e+00   2.46614554389422e+00 2.46614554389422e+00  4.95807445146881e+00 4.95807445146881e+00  6.88102927192103e+00 6.88102927192103e+00  1.09979746239995e+01 1.09979746239995e+01  1.21353881135882e-02 1.22351021225081e-02  8.52959831871828e-04 8.64703936061054e-04  -5.16579560793644e-06 -5.16782011895928e-06  1.42872949183370e-05 1.42754422727488e-05  -8.46291387549016e-07 -9.29448101119806e-07  2.34249988305777e-05 2.34526036173200e-05
-7.65433867735471e+00 4.73983201223153e-04  -5.00212347107411e+00   2.46614555435912e+00 2.46614555435912e+00  4.95807447323143e+00 4.95807447323143e+00  6.88102930414247e+00 6.88102930414247e+00  1.09979746806480e+01 1.09979746806480e+01  1.24182765120887e-02 1.25203150358648e-02  8.72844052938079e-04 8.84861926102898e-04  -5.40944929078253e-06 -5.41156929133817e-06  1.49611798870181e-05 1.49487681908257e-05  -8.86208181353448e-07 -9.73287125083284e-07  2.45298793924406e-05 2.45587862065487e-05
-7.63129458917836e+00 4.85032533847629e-04  -5.00212347107411e+00   2.46614556531966e+00 2.46614556531966e+00  4.95807449603270e+00 4.95807449603270e+00  6.88102933792307e+00 6.88102933792307e+00  1.09979747400891e+01 1.09979747400891e+01  1.27077589648970e-02 1.28121761929853e-02  8.93191830727997e-04 9.05489854480853e-04  -5.66459531760536e-06 -5.66681531161850e-06  1.56668497961215e-05 1.56538526807365e-05  -9.28007718902125e-07 -1.01919389150182e-06  2.56868735398784e-05 2.57171437936935e-05
-7.60825050100200e+00 4.96339444696673e-04  -5.00212347107410e+00   2.46614557679917e+00 2.46614557679917e+00  4.95807451992132e+00 4.95807451992132e+00  6.88102937333549e+00 6.88102937333549e+00  1.09979748024512e+01 1.09979748024512e+01  1.30039891515124e-02 1.31108405366988e-02  9.14013973135735e-04 9.26598677826607e-04  -5.93177574420551e-06 -5.93410044803577e-06  1.64058038359817e-05 1.63921936890960e-05  -9.71778802949901e-07 -1.06726592890632e-06  2.68984392979424e-05 2.69301373004215e-05
-7.58520641282565e+00 5.07909938344863e-04  -5.00212347107410e+00   2.46614558882208e+00 2.46614558882208e+00  4.95807454494831e+00 4.95807454494831e+00  6.88102941045581e+00 6.88102941045581e+00  1.09979748678697e+01 1.09979748678697e+01  1.33071243311796e-02 1.34164666190355e-02  9.35321540121201e-04 9.48199608303129e-04  -6.21155819332939e-06 -6.21399254579115e-06  1.71796119086876e-05 1.71653598156112e-05  -1.01761442477525e-06 -1.11760536591670e-06  2.81671506284278e-05 2.82003437217665e-05
-7.56216232464930e+00 5.19750159343344e-04  -5.00212347107410e+00   2.46614560141398e+00 2.46614560141398e+00  4.95807457116709e+00 4.95807457116709e+00  6.88102944936368e+00 6.88102944936368e+00  1.09979749364860e+01 1.09979749364860e+01  1.36173254261390e-02 1.37292166851651e-02  9.57125849594691e-04 9.70304119569476e-04  -6.50453706057297e-06 -6.50708623342773e-06  1.79899179633089e-05 1.79749936455410e-05  -1.06561196173818e-06 -1.17031914821203e-06  2.94957028982038e-05 2.95304616009044e-05
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3.19942685370741e+00 2.45184734970367e+01  -1.22356720155757e-01   -6.70290249637504e-16 -6.70290249637504e-16  1.29935785406354e-15 1.29935785406354e-15  -2.44039143260124e-15 -2.44039143260124e-15  6.76470829063889e-15 6.76470829063889e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.22247094188377e+00 2.50900396800028e+01  -1.19569360536578e-01   -4.27108862111202e-16 -4.27108862111202e-16  8.27950660005905e-16 8.27950660005905e-16  -1.55501711194191e-15 -1.55501711194191e-15  4.31047126716859e-15 4.31047126716859e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.24551503006012e+00 2.56749300163485e+01  -1.16845498644126e-01   -2.68488562946541e-16 -2.68488562946541e-16  5.20465161499330e-16 5.20465161499330e-16  -9.77512636199757e-16 -9.77512636199757e-16  2.70964229222907e-15 2.70964229222907e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.26855911823647e+00 2.62734551141340e+01  -1.14183687961951e-01   -1.66538544072622e-16 -1.66538544072622e-16  3.22835018661564e-16 3.22835018661564e-16  -6.06333206244632e-16 -6.06333206244632e-16  1.68074154519918e-15 1.68074154519918e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.29160320641282e+00 2.68859328222071e+01  -1.11582514926121e-01   -1.01945141945323e-16 -1.01945141945323e-16  1.97620688834001e-16 1.97620688834001e-16  -3.71161673691878e-16 -3.71161673691878e-16  1.02885152649752e-15 1.02885152649752e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.31464729458918e+00 2.75126883989982e+01  -1.09040598174547e-01   -6.15910857816178e-17 -6.15910857816178e-17  1.19394338593847e-16 1.19394338593847e-16  -2.24240704698375e-16 -2.24240704698375e-16  6.21590017523758e-16 6.21590017523758e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.33769138276553e+00 2.81540546852497e+01  -1.06556587813402e-01   -3.67269617757718e-17 -3.67269617757718e-17  7.11952265962282e-17 7.11952265962282e-17  -1.33715450535661e-16 -1.33715450535661e-16  3.70656118471454e-16 3.70656118471454e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.36073547094188e+00 2.88103722807726e+01  -1.04129164700261e-01   -2.29654643504142e-17 -2.29654643504142e-17  4.45185597060549e-17 4.45185597060549e-17  -8.36126179405455e-17 -8.36126179405455e-17  2.31772232465798e-16 2.31772232465798e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.38377955911824e+00 2.94819897253228e+01  -1.01757039743555e-01   -1.32086663037524e-17 -1.32086663037524e-17  2.56050036744542e-17 2.56050036744542e-17  -4.80900865077587e-17 -4.80900865077587e-17  1.33304601299068e-16 1.33304601299068e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.40682364729459e+00 3.01692636836948e+01  -9.94389532180062e-02   -7.50942905732922e-18 -7.50942905732922e-18  1.45570305174350e-17 1.45570305174350e-17  -2.73403146160219e-17 -2.73403146160219e-17  7.57867161485016e-17 7.57867161485016e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.42986773547094e+00 3.08725591351295e+01  -9.71736740960472e-02   -4.21797476801684e-18 -4.21797476801684e-18  8.17654536865703e-18 8.17654536865703e-18  -1.53567942564043e-17 -1.53567942564043e-17  4.25686764214574e-17 4.25686764214574e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.45291182364729e+00 3.15922495671375e+01  -9.49599993949320e-02   -2.34006151922305e-18 -2.34006151922305e-18  4.53620996273609e-18 4.53620996273609e-18  -8.51969137289024e-18 -8.51969137289024e-18  2.36163862632822e-17 2.36163862632822e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.47595591182365e+00 3.23287171738416e+01  -9.27967535350011e-02   -1.28188783926814e-18 -1.28188783926814e-18  2.48493996257289e-18 2.48493996257289e-18  -4.66709471477977e-18 -4.66709471477977e-18  1.29370779511834e-17 1.29370779511834e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.49900000000000e+00 3.30823530589417e+01  -9.06827877106963e-02   -6.93168802241466e-19 -6.93168802241466e-19  1.34370793113956e-18 1.34370793113956e-18  -2.52368760314716e-18 -2.52368760314716e-18  6.99560330624481e-18 6.99560330624481e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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-7.97695591182365e+00 3.43282816780958e-04  3.25797897801199e-02
-7.95391182364729e+00 3.51285307200643e-04  3.25797897801199e-02
-7.93086773547094e+00 3.59474348912110e-04  3.25797897801199e-02
-7.90782364729459e+00 3.67854290734620e-04  3.25797897801199e-02
-7.88477955911824e+00 3.76429582865604e-04  3.25797897801199e-02
-7.86173547094188e+00 3.85204779243959e-04  3.25797897801200e-02
-7.83869138276553e+00 3.94184539968434e-04  3.25797897801200e-02
-7.81564729458918e+00 4.03373633772387e-04  3.25797897801200e-02
-7.79260320641283e+00 4.12776940556241e-04  3.25797897801200e-02
-7.76955911823647e+00 4.22399453978973e-04  3.25797897801200e-02
-7.74651503006012e+00 4.32246284110013e-04  3.25797897801200e-02
-7.72347094188377e+00 4.42322660142962e-04  3.25797897801200e-02
-7.70042685370742e+00 4.52633933172576e-04  3.25797897801201e-02
-7.67738276553106e+00 4.63185579036485e-04  3.25797897801201e-02
-7.65433867735471e+00 4.73983201223153e-04  3.25797897801202e-02
-7.63129458917836e+00 4.85032533847629e-04  3.25797897801203e-02
-7.60825050100200e+00 4.96339444696673e-04  3.25797897801204e-02
-7.58520641282565e+00 5.07909938344863e-04  3.25797897801205e-02
-7.56216232464930e+00 5.19750159343344e-04  3.25797897801207e-02
-7.53911823647295e+00 5.31866395482914e-04  3.25797897801209e-02
-7.51607414829659e+00 5.44265081133178e-04  3.25797897801212e-02
-7.49303006012024e+00 5.56952800659543e-04  3.25797897801215e-02
-7.46998597194389e+00 5.69936291919866e-04  3.25797897801219e-02
-7.44694188376754e+00 5.83222449842619e-04  3.25797897801223e-02
-7.42389779559118e+00 5.96818330088466e-04  3.25797897801229e-02
-7.40085370741483e+00 6.10731152797191e-04  3.25797897801236e-02
-7.37780961923848e+00 6.24968306421986e-04  3.25797897801244e-02
-7.35476553106212e+00 6.39537351653107e-04  3.25797897801254e-02
-7.33172144288577e+00 6.54446025433014e-04  3.25797897801265e-02
-7.30867735470942e+00 6.69702245065092e-04  3.25797897801279e-02
-7.28563326653307e+00 6.85314112418168e-04  3.25797897801295e-02
-7.26258917835671e+00 7.01289918229039e-04  3.25797897801313e-02
-7.23954509018036e+00 7.17638146505290e-04  3.25797897801335e-02
-7.21650100200401e+00 7.34367479030761e-04  3.25797897801360e-02
-7.19345691382766e+00 7.51486799976037e-04  3.25797897801390e-02
-7.17041282565130e+00 7.69005200616420e-04  3.25797897801424e-02
-7.14736873747495e+00 7.86931984159878e-04  3.25797897801463e-02
-7.12432464929860e+00 8.05276670687550e-04  3.25797897801509e-02
-7.10128056112224e+00 8.24049002209419e-04  3.25797897801562e-02
-7.07823647294589e+00 8.43258947837835e-04  3.25797897801622e-02
-7.05519238476954e+00 8.62916709081655e-04  3.25797897801691e-02
-7.03214829659319e+00 8.83032725263781e-04  3.25797897801771e-02
-7.00910420841683e+00 9.03617679065010e-04  3.25797897801861e-02
-6.98606012024048e+00 9.24682502197098e-04  3.25797897801965e-02
-6.96301603206413e+00 9.46238381208089e-04  3.25797897802083e-02
-6.93997194388778e+00 9.68296763422971e-04  3.25797897802218e-02
-6.91692785571142e+00 9.90869363022819e-04  3.25797897802372e-02
-6.89388376753507e+00 1.01396816726565e-03  3.25797897802546e-02
-6.87083967935872e+00 1.03760544285228e-03  3.25797897802743e-02
-6.84779559118236e+00 1.06179374244066e-03  3.25797897802967e-02
-6.82475150300601e+00 1.08654591131191e-03  3.25797897803221e-02
-6.80170741482966e+00 1.11187509419196e-03  3.25797897803507e-02
-6.77866332665331e+00 1.13779474223200e-03  3.25797897803831e-02
-6.75561923847695e+00 1.16431862015185e-03  3.25797897804196e-02
-6.73257515030060e+00 1.19146081354969e-03  3.25797897804609e-02
-6.70953106212425e+00 1.21923573638233e-03  3.25797897805073e-02
-6.68648697394790e+00 1.24765813861973e-03  3.25797897805595e-02
-6.66344288577154e+00 1.27674311407808e-03  3.25797897806183e-02
-6.64039879759519e+00 1.30650610843538e-03  3.25797897806844e-02
-6.61735470941884e+00 1.33696292743394e-03  3.25797897807586e-02
-6.59431062124249e+00 1.36812974527408e-03  3.25797897808418e-02
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-6.38691382765531e+00 1.68344358973525e-03  3.25797897822145e-02
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-6.31778156312625e+00 1.80394099972951e-03  3.25797897830694e-02
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-6.17951703406814e+00 2.07142804226727e-03  3.25797897858773e-02
-6.15647294589178e+00 2.11971645710478e-03  3.25797897865446e-02
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-6.11038476953908e+00 2.21969657683808e-03  3.25797897881088e-02
-6.08734068136273e+00 2.27144137652635e-03  3.25797897890223e-02
-6.06429659318637e+00 2.32439243310698e-03  3.25797897900360e-02
-6.04125250501002e+00 2.37857786642389e-03  3.25797897911605e-02
-6.01820841683367e+00 2.43402645184108e-03  3.25797897924074e-02
-5.99516432865731e+00 2.49076763552388e-03  3.25797897937898e-02
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-5.94907615230461e+00 2.60824903054387e-03  3.25797897970193e-02
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-5.64950300601202e+00 3.51926539409248e-03  3.25797898450876e-02
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-5.44210621242485e+00 4.33035301566023e-03  3.25797899409207e-02
-5.41906212424850e+00 4.43130070901299e-03  3.25797899577676e-02
-5.39601803607214e+00 4.53460166011549e-03  3.25797899763418e-02
-5.37297394789579e+00 4.64031072729935e-03  3.25797899968173e-02
-5.34992985971944e+00 4.74848404773463e-03  3.25797900193856e-02
-5.32688577154309e+00 4.85917906724174e-03  3.25797900442573e-02
-5.30384168336673e+00 4.97245457079818e-03  3.25797900716636e-02
-5.28079759519038e+00 5.08837071375654e-03  3.25797901018590e-02
-5.25775350701403e+00 5.20698905379022e-03  3.25797901351229e-02
-5.23470941883768e+00 5.32837258358382e-03  3.25797901717628e-02
-5.21166533066132e+00 5.45258576428563e-03  3.25797902121161e-02
-5.18862124248497e+00 5.57969455973999e-03  3.25797902565541e-02
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3.49900000000000e+00 3.30823530589417e+01  4.54275949858598e-22
density.PCC>